[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate

C65H114O6 — CID 165331719

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate (PubChem CID 165331719) has the molecular formula C65H114O6 and a molecular weight of 991.62 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate
• PubChem CID: 165331719
• Molecular Formula: C65H114O6
• Molecular Weight: 991.62 g/mol
• Exact Mass: 990.86
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,33,36,41,44,50,53,62H,4-7,9-10,12-16,18-19,21-25,27-28,30-32,34-35,37-40,42-43,45-49,51-52,54-61H2,1-3H3/b11-8-,20-17-,29-26-,36-33-,44-41-,53-50-
• InChIKey: YVTRFYRSTBZPDD-DSIGEMNVSA-N
• XLogP: 20.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.62
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate (CID 165331719) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

The InChIKey is YVTRFYRSTBZPDD-DSIGEMNVSA-N. The full InChI is InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,33,36,41,44,50,53,62H,4-7,9-10,12-16,18-19,21-25,27-28,30-32,34-35,37-40,42-43,45-49,51-52,54-61H2,1-3H3/b11-8-,20-17-,29-26-,36-33-,44-41-,53-50-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate has a molecular weight of 991.62 g/mol, XLogP of 20.55, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate is sourced from PubChem (CID 165331719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).